(2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate

C11H5F5O6 — CID 58498488

IUPAC(2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate
SMILESO=C1OCC(OC(=O)Oc2c(F)c(F)c(F)c(F)c2F)CO1
InChIInChI=1S/C11H5F5O6/c12-4-5(13)7(15)9(8(16)6(4)14)22-11(18)21-3-1-19-10(17)20-2-3/h3H,1-2H2
InChIKeyWTQSPAQRQORRMB-UHFFFAOYSA-N
MW328.15 g/mol
LogP2.43
Rot. Bonds2

About (2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate

(2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate (PubChem CID 58498488) has the molecular formula C11H5F5O6 and a molecular weight of 328.15 g/mol. Its IUPAC name is (2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate.

Molecular Properties

Compound Name(2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate
PubChem CID58498488
Molecular FormulaC11H5F5O6
Molecular Weight328.15 g/mol
Exact Mass328.00
IUPAC Name(2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate
SMILESO=C1OCC(OC(=O)Oc2c(F)c(F)c(F)c(F)c2F)CO1
InChIInChI=1S/C11H5F5O6/c12-4-5(13)7(15)9(8(16)6(4)14)22-11(18)21-3-1-19-10(17)20-2-3/h3H,1-2H2
InChIKeyWTQSPAQRQORRMB-UHFFFAOYSA-N
XLogP2.43
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate?
The IUPAC name of (2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate (CID 58498488) is (2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate.
What is the SMILES notation for (2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate?
The canonical SMILES for (2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate is O=C1OCC(OC(=O)Oc2c(F)c(F)c(F)c(F)c2F)CO1.
What is the InChIKey of (2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate?
The InChIKey is WTQSPAQRQORRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F5O6/c12-4-5(13)7(15)9(8(16)6(4)14)22-11(18)21-3-1-19-10(17)20-2-3/h3H,1-2H2.
What are the key properties of (2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate?
(2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate has a molecular weight of 328.15 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate is sourced from PubChem (CID 58498488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).